SAPONARIOSIDE I
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Drawn and modelled with RDKit, 3D viewer 3Dmol.js. PubChem CID 21670101
Name
SAPONARIOSIDE I
IUPAC name
(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-((((2S,3R,4S,5R,6R)-3,5-dihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)carbonyl)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid
SMILES
C[C@]1(C[C@@H]2[C@@]([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C(=O)O)C)O[C@@H]6OC[C@H]([C@@H]([C@H]6O)O)O)C)C)C)O)(CC1)C(=O)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O)CO)O)CO[C@@H]9O[C@@H]([C@H]([C@@H]([C@H]9O)O)O)CO[C@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)C
Molecular formula
C59H94O30
Molecular weight
1,283.37 g/mol
Monoisotopic mass
1,282.5830 Da
Chemical classification: NPClassifier (Kim et al., 2021)
| Plant | Plant part | Amount | Reference |
|---|---|---|---|
| Saponaria officinalis L. | - | - |
Koike, K., Jia, Z.H., Nikaido, T. (1999). New triterpenoid saponins and sapogenins from Saponaria officinalis. J Nat Prod, 62(12), 1655-1659 doi:10.1021/np990311r
|